Structure of PDB 4gmc Chain B Binding Site BS01

Receptor Information
>4gmc Chain B (length=541) Species: 420174 (Hepatitis C virus isolate HC-J4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSYTWTGALITPCAAEMVYATTSRSASLRQKKVTFDRLQVLDDHYRDVL
KEMKAKASTVKAKLLSIEEACKLTPPHSAKSKFGYGAKDVRNLSSRAVNH
IRSVWEDLLEDTETPIDTTIMAKSEVFCVQGRKPARLIVFPDLGVRVCEK
MALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLVNTWKSKKCPMGFSYDTR
CFDSTVTESDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQ
NCGYRRCRASGVLTTSCGNTLTCYLKATAACRAAKLQDCTMLVNGDDLVV
ICESAGTQEDAAALRAFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSV
AHDASGKRVYYLTRDPTTPLARAAWETARHTPINSWLGNIIMYAPTLWAR
MILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAF
TLHSYSPGEINRVASCLRKLGVPPLRTWRHRARSVRAKLLSQGGRAATCG
RYLFNWAVRTKLKLTPIPAASQLDLSGWFVAGYSGGDIYHS
Ligand information
Ligand ID1BI
InChIInChI=1S/C31H33N3O6S/c35-28(33-14-17-39-18-15-33)20-34-27-19-23(31(36)32-41(37,38)25-9-5-2-6-10-25)11-12-26(27)29(22-7-3-1-4-8-22)30(34)24-13-16-40-21-24/h2,5-6,9-13,16,19,21-22H,1,3-4,7-8,14-15,17-18,20H2,(H,32,36)
InChIKeyGQYVRIAVVLRHPU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N1CCOCC1)Cn5c3cc(C(=O)NS(=O)(=O)c2ccccc2)ccc3c(c5c4ccoc4)C6CCCCC6
CACTVS 3.370O=C(Cn1c2cc(ccc2c(C3CCCCC3)c1c4cocc4)C(=O)N[S](=O)(=O)c5ccccc5)N6CCOCC6
OpenEye OEToolkits 1.7.6c1ccc(cc1)S(=O)(=O)NC(=O)c2ccc3c(c2)n(c(c3C4CCCCC4)c5ccoc5)CC(=O)N6CCOCC6
FormulaC31 H33 N3 O6 S
Name3-cyclohexyl-2-(furan-3-yl)-1-[2-(morpholin-4-yl)-2-oxoethyl]-N-(phenylsulfonyl)-1H-indole-6-carboxamide
ChEMBL
DrugBank
ZINCZINC000098207939
PDB chain4gmc Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4gmc Allosteric N-acetamide-indole-6-carboxylic acid thumb pocket 1 inhibitors of hepatitis C virus NS5B polymerase - Acylsulfonamides and acylsulfamides as carboxylic acid replacements
Resolution2.7 Å
Binding residue
(original residue number in PDB)		A396 H428 L492 G493 V494 P495 R503
Binding residue
(residue number reindexed from 1)		A374 H406 L470 G471 V472 P473 R481
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.74,IC50=0.018uM
Enzymatic activity
Enzyme Commision number 2.7.7.48: RNA-directed RNA polymerase.
3.4.21.98: hepacivirin.
3.4.22.-
3.6.1.15: nucleoside-triphosphate phosphatase.
3.6.4.13: RNA helicase.
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0003968 RNA-dependent RNA polymerase activity
Biological Process
GO:0039694 viral RNA genome replication

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Molecular Function
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Biological Process
External links
PDB RCSB:4gmc, PDBe:4gmc, PDBj:4gmc
PDBsum4gmc
PubMed
UniProtO92972|POLG_HCVJ4 Genome polyprotein

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